디메틸4,5-이미다졸디카르복실레이트

디메틸4,5-이미다졸디카르복실레이트 · DIMETHYL 1H-IMIDAZOLE-4,5-DICARBOXYLATE · 4,5-diMethyl 1H-iMidazole-4,5-dicarboxylate · AKOS AU36-M357 · DIMETHYL 4,5-IMIDAZOLEDICARBOXYLATE · Dimethyl imidazole-4,5-dicarboxylate · Dimethyl 4,5-imidazoledicarboxylate 97% · Dimethyl 4,5-imidazoledicarboxylate,98%

https://huagongshe.com/ko/chemical/76810

식별자 및 물리적 특성

CAS No.	3304-70-9
분자식	C7H8N2O4
평균 분자량	184.15 g/mol
단동위원소 질량	184.04840674 g/mol
SMILES	COC(=O)c1nc[nH]c1C(=O)OC
InChIKey	CUIWFAXEALIQJS-UHFFFAOYSA-N
PubChem CID	76810
ChEMBL	CHEMBL2134742
EC No.	692-746-4
DTXSID	DTXSID1062966
현지명	디메틸4,5-이미다졸디카르복실레이트

화학 및 물리적 성질

XLogP	0.4
극성 표면적	81.3
수소 결합 공여자 수	1
수소 결합 수용자 수	5
회전 가능 결합 수	4
무거운 원자 수	13
형식 전하	0
복잡도	219
용해도	>27.6 [ug/mL] (The mean of the results at pH 7.4)
녹는점	207-212 °C
끓는 점	318.08°C (rough estimate)
밀도	1.4540 (rough estimate)
굴절률	1.5200 (estimate)
저장 조건	Sealed in dry,Room Temperature
물리적 상태	미세 결정성 분말
pKa(산도 계수)	8.41±0.10(Predicted)
색상	흰색에서 밝은 갈색까지
InChI	1S/C7H8N2O4/c1-12-6(10)4-5(7(11)13-2)9-3-8-4/h3H,1-2H3,(H,8,9)
InChIKey	CUIWFAXEALIQJS-UHFFFAOYSA-N
SMILES	COC(=O)c1nc[nH]c1C(=O)OC
NIST	Dimethyl 4,5-imidazole-dicarboxylate(3304-70-9)
EPA	1H-Imidazole-4,5-dicarboxylic acid, dimethyl ester (3304-70-9)

화학적 성질

white to light brown fine crystalline powder

안전 및 규제

GHS 분류	This chemical does not meet GHS hazard criteria for 33.3% (1 of 3) of reports.WarningH315 (66.7%): Causes skin irritation [Warning Skin corrosion/irritation]P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard Classes and Categories	Skin Irrit. 2 (66.7%)
수질 위해 등급(WGK)	3
TSCA 등재 상태	TSCA listed
관세 코드	29332900
위험 문구(R)	41
안전 문구(S)	24/25-39-26
위험 등급	IRRITANT
저장 분류	11 - Combustible Solids

용도

Dimethyl 1H-Imidazole-4,5-dicarboxylate is an intermediate used to prepare hedgehog signaling pathway inhibitors as antitumor agents. It is also used to synthesize imidazo[4,5-e][1,3]diazepine-4,8-diones with anti-hepatitis B and C virus activities in vitro.